All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -61.44 | 3.6409 | -61.38 | 3.7035 |
| 2 | -26.06 | 0.5817 | -25.86 | 0.7780 |
| 3 | -106.43 | -2.5197 | -106.43 | -2.5184 |
| 4 | -53.93 | -1.1854 | -54.12 | -1.3798 |
| 5 | -35.90 | -3.2472 | -35.85 | -3.2014 |
| 6 | -27.65 | -0.9209 | -27.64 | -0.9109 |
| 7 | -21.53 | -1.4214 | -21.59 | -1.4845 |
| 8 | -39.47 | -3.2294 | -39.31 | -3.0726 |
| 9 | 3.14 | -0.8346 | 3.12 | -0.8458 |
| 10 | -21.60 | -2.0896 | -21.65 | -2.1412 |
| 11 | -41.08 | -1.0514 | -41.18 | -1.1543 |
| 12 | -26.33 | -0.2109 | -26.97 | -0.8500 |
| 13 | -15.38 | -0.3269 | -15.39 | -0.3351 |
| 14 | -2.44 | 0.5570 | -2.44 | 0.5577 |
| 15 | -16.01 | 0.0916 | -16.01 | 0.0896 |
| 16 | -3.28 | -0.0771 | -3.29 | -0.0878 |
| 17 | -12.73 | 0.1687 | -12.72 | 0.1775 |
| 18 | -9.71 | -0.2089 | -9.70 | -0.2038 |
| 19 | -5.72 | 0.4799 | -5.73 | 0.4698 |
| 20 | -16.60 | -0.0955 | -16.46 | 0.0424 |
| 21 | -31.39 | 0.2052 | -31.39 | 0.2051 |
| 22 | 5.27 | -0.3283 | 5.28 | -0.3176 |
| 23 | -21.87 | -1.7707 | -21.83 | -1.7263 |
| 24 | -1.99 | 0.4054 | -1.99 | 0.4055 |
| 25 | -13.76 | 0.0390 | -13.75 | 0.0526 |
| 26 | -0.45 | 0.1517 | -0.45 | 0.1522 |
| 27 | -12.41 | 1.9877 | -12.42 | 1.9801 |
| 28 | -8.55 | 2.2519 | -8.68 | 2.1151 |
| 29 | -6.89 | 0.1134 | -6.75 | 0.2462 |
| 30 | -3.02 | 0.2776 | -3.02 | 0.2813 |
| MD | -0.29 | -0.30 | ||
| MAD | 1.02 | 1.05 | ||
| RMSD | 1.47 | 1.47 | ||